EPN_CONF71_water

Title:	EPN_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384294
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF71_water
S	2.820675	1.846850	-1.847006
P	1.498781	1.090698	-0.676566
O	0.055054	1.016693	-1.438844
O	1.072489	1.945375	0.609054
O	-5.183888	-0.785134	1.394755
O	-4.625850	-2.619494	0.461681
N	-4.443970	-1.448358	0.704543
C	1.837330	-0.564582	-0.062498
C	-1.049307	0.407842	-0.894810
C	1.166612	-1.052025	1.061065
C	2.750877	-1.374184	-0.733126
C	2.060653	2.364074	1.577699
C	1.409377	-2.344132	1.500161
C	2.991073	-2.664132	-0.285795
C	-1.288212	-0.930293	-1.175673
C	-1.920914	1.147660	-0.108583
C	2.319787	-3.149360	0.828467
C	-3.272360	-0.804295	0.142350
C	-2.409756	-1.545057	-0.653158
C	-3.044989	0.537326	0.414088
C	2.346599	3.836332	1.429304
H	0.458873	-0.435249	1.599956
H	3.279376	-0.995017	-1.598439
H	1.635545	2.138648	2.555025
H	2.975551	1.775077	1.475256
H	0.888481	-2.720482	2.370384
H	3.705439	-3.288256	-0.805692
H	-0.602432	-1.488235	-1.798775
H	-1.732310	2.193910	0.087539
H	2.508777	-4.156418	1.176447
H	-2.594310	-2.587127	-0.868833
H	-3.724801	1.112145	1.025497
H	3.033248	4.149938	2.215830
H	2.809197	4.057554	0.467759
H	1.436361	4.428441	1.524983

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.920703
P2	C8	1.797678
P2	O3	1.634286
P2	O4	1.601567
O3	C9	1.373421
O4	C12	1.445701
O5	N7	1.209850
O6	N7	1.209802
N7	C18	1.450361
C8	C10	1.396373
C8	C11	1.392755
C9	C16	1.387509
C9	C15	1.388008
C10	C13	1.386103
C10	H22	1.082456
C11	H23	1.082518
C11	C14	1.386277
C12	H24	1.089358
C12	C21	1.507093
C12	H25	1.092909
C13	C17	1.388673
C13	H26	1.081786
C14	H27	1.081731
C14	C17	1.388399
C15	H28	1.081596
C15	C19	1.381600
C16	C20	1.381751
C16	H29	1.081052
C17	H30	1.082115
C18	C19	1.387677
C18	C20	1.387619
C19	H31	1.080040
C20	H32	1.079992
C21	H35	1.090083
C21	H34	1.089727
C21	H33	1.090165

Solvation input


CPCM Dielectric	-0.03115284Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.20749739	Eh
Nuclear Repulsion	1986.66163744	Eh
Electronic Energy	-3623.86913484	Eh
One Electron Energy	-6194.37982030	Eh
Two Electron Energy	2570.51068546	Eh
Potential Energy	-3269.29612062	Eh
Kinetic Energy	1632.08862323	Eh
Virial Ratio	2.00313639
Dispersion correction	-0.018685277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75853	-10.24547	1.51307
y	3.02955	-3.59695	-0.56740
z	9.81992	-8.33643	1.48348
μ [Debye]			5.57578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20749739	Eh
Final Single Point Energy	-1637.22618267
CPCM Dielectric	-0.03115284	Eh
Nuclear Repulsion	1986.66163744	Eh
Dispersion correction	-0.018685277	Eh

Report data

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